N-[2-(cyclohexen-1-yl)ethyl]-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide

C21H28N4O — CID 20919395

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cnn2c3c(cnc12)CCCCCC3
InChIInChI=1S/C21H28N4O/c26-21(22-13-12-16-8-4-3-5-9-16)18-15-24-25-19-11-7-2-1-6-10-17(19)14-23-20(18)25/h8,14-15H,1-7,9-13H2,(H,22,26)
InChIKeyYUFISUMEWZOBKJ-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.01
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)ethyl]-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide (PubChem CID 20919395) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide
PubChem CID20919395
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cnn2c3c(cnc12)CCCCCC3
InChIInChI=1S/C21H28N4O/c26-21(22-13-12-16-8-4-3-5-9-16)18-15-24-25-19-11-7-2-1-6-10-17(19)14-23-20(18)25/h8,14-15H,1-7,9-13H2,(H,22,26)
InChIKeyYUFISUMEWZOBKJ-UHFFFAOYSA-N
XLogP4.01
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide (CID 20919395) is N-[2-(cyclohexen-1-yl)ethyl]-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide is O=C(NCCC1=CCCCC1)c1cnn2c3c(cnc12)CCCCCC3.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide?
The InChIKey is YUFISUMEWZOBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c26-21(22-13-12-16-8-4-3-5-9-16)18-15-24-25-19-11-7-2-1-6-10-17(19)14-23-20(18)25/h8,14-15H,1-7,9-13H2,(H,22,26).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide has a molecular weight of 352.48 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraene-5-carboxamide is sourced from PubChem (CID 20919395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).